N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide

C23H28FN3O2 — CID 175640732

IUPACN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N[C@H]3CCCN4CCC[C@@H]34)c2)cc1
InChIInChI=1S/C23H28FN3O2/c24-20-10-9-18(29-17-7-5-16(6-8-17)11-12-25)15-19(20)23(28)26-21-3-1-13-27-14-2-4-22(21)27/h5-10,15,21-22H,1-4,11-14,25H2,(H,26,28)/t21-,22-/m0/s1
InChIKeyAYFQJMGIZOODFU-VXKWHMMOSA-N
MW397.49 g/mol
LogP3.48
Rot. Bonds6

About N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide

N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide (PubChem CID 175640732) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
PubChem CID175640732
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC NameN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N[C@H]3CCCN4CCC[C@@H]34)c2)cc1
InChIInChI=1S/C23H28FN3O2/c24-20-10-9-18(29-17-7-5-16(6-8-17)11-12-25)15-19(20)23(28)26-21-3-1-13-27-14-2-4-22(21)27/h5-10,15,21-22H,1-4,11-14,25H2,(H,26,28)/t21-,22-/m0/s1
InChIKeyAYFQJMGIZOODFU-VXKWHMMOSA-N
XLogP3.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide with MolForge

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Related Compounds

5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 172660232
5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide
CID 172670767
N-[(1-acetylpiperidin-4-yl)methyl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 171389634
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 171386117
5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
CID 171387342
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-fluorobenzamide
CID 22266432
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929
5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide
CID 171911804
2-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79795341

Frequently Asked Questions

What is the IUPAC name of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide?
The IUPAC name of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide (CID 175640732) is N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide.
What is the SMILES notation for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide?
The canonical SMILES for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide is NCCc1ccc(Oc2ccc(F)c(C(=O)N[C@H]3CCCN4CCC[C@@H]34)c2)cc1.
What is the InChIKey of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide?
The InChIKey is AYFQJMGIZOODFU-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28FN3O2/c24-20-10-9-18(29-17-7-5-16(6-8-17)11-12-25)15-19(20)23(28)26-21-3-1-13-27-14-2-4-22(21)27/h5-10,15,21-22H,1-4,11-14,25H2,(H,26,28)/t21-,22-/m0/s1.
What are the key properties of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide?
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide has a molecular weight of 397.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide is sourced from PubChem (CID 175640732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).